新型茉莉酸类植物生长调节剂的QSAR研究(英文)

QSAR Analysis of Jasmonates as Novel Plant Growth Regulators

应用Cerius2软件中的遗传函数算法(GFA)和分子力场分析方法(MFA)对18个新型茉莉酸类化合物具有的对大麦和番茄的生物活性进行定量构效关系(QSAR)研究,所建模型都通过了显著性检验,交叉验证系数rC2V均大于0.810,表明模型都具有良好的预测可靠性。计算研究表明:分子的热力学性质(各种原子类型AlogP描述符)、空间结构状态(Jurs-RPSA参数)、电性描述符(Dipole-mag和HOMO)和结构描述符(Hond Acceptor)是影响活性的主要二维因素。用三维QSAR方法研究了茉莉酸类化合物与其受体有效相互作用时所需的理化特征,并进一步验证了二维QSAR模型的可靠性。该研究可为进一步了解茉莉酸类化合物在植物体内的信号传导机制和研制具有生态农药性质的茉莉酸类植物生长调节剂提供理论指导。

The QSAR analysis of 18 jasmonates with biological activity for barley and tomato was investigated by genetic function approximation （GFA） and molecular field analysis （MFA） coupled with genetic partial least squares （ G/PLS ） method in Cerius2 software. All 2D-QSAR models generated by GFA method were cross-validated with r^2cv over 0.810. The 2D-results indicated that the biological activity was principally governed by thermodynamic descriptors （atom type AlogP descriptors ）, electronic descriptors （Dipole-mag and HOMO ）, spatial descriptor （Jurs-RPSA） and structural descriptor （Hond Acceptor）. 3D-QSAR models generated by MFA-G/PLS method investigated the substitutional requirements for the favorable receptor-drug interaction, quantitatively indicating the important regions of molecules for their activity. The results may contribute to better understanding of the jasmonate signaling pathway and designing novel analogues of jasmonic acid as plant growth regulators with ecological effects.